3-cyclohexyl-4,6,6-trimethyl-1H-pyrimidine-2-thione

C13H22N2S — CID 3034304

IUPAC3-cyclohexyl-4,6,6-trimethyl-1H-pyrimidine-2-thione
SMILESCC1=CC(C)(C)NC(=S)N1C1CCCCC1
InChIInChI=1S/C13H22N2S/c1-10-9-13(2,3)14-12(16)15(10)11-7-5-4-6-8-11/h9,11H,4-8H2,1-3H3,(H,14,16)
InChIKeyWGGCPTVCEJTPMF-UHFFFAOYSA-N
MW238.40 g/mol
LogP3.19
Rot. Bonds1

About 3-cyclohexyl-4,6,6-trimethyl-1H-pyrimidine-2-thione

3-cyclohexyl-4,6,6-trimethyl-1H-pyrimidine-2-thione (PubChem CID 3034304) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is 3-cyclohexyl-4,6,6-trimethyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name3-cyclohexyl-4,6,6-trimethyl-1H-pyrimidine-2-thione
PubChem CID3034304
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name3-cyclohexyl-4,6,6-trimethyl-1H-pyrimidine-2-thione
SMILESCC1=CC(C)(C)NC(=S)N1C1CCCCC1
InChIInChI=1S/C13H22N2S/c1-10-9-13(2,3)14-12(16)15(10)11-7-5-4-6-8-11/h9,11H,4-8H2,1-3H3,(H,14,16)
InChIKeyWGGCPTVCEJTPMF-UHFFFAOYSA-N
XLogP3.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-cyclohexyl-4,6,6-trimethyl-1H-pyrimidine-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The IUPAC name of 3-cyclohexyl-4,6,6-trimethyl-1H-pyrimidine-2-thione (CID 3034304) is 3-cyclohexyl-4,6,6-trimethyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 3-cyclohexyl-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The canonical SMILES for 3-cyclohexyl-4,6,6-trimethyl-1H-pyrimidine-2-thione is CC1=CC(C)(C)NC(=S)N1C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The InChIKey is WGGCPTVCEJTPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-10-9-13(2,3)14-12(16)15(10)11-7-5-4-6-8-11/h9,11H,4-8H2,1-3H3,(H,14,16).
What are the key properties of 3-cyclohexyl-4,6,6-trimethyl-1H-pyrimidine-2-thione?
3-cyclohexyl-4,6,6-trimethyl-1H-pyrimidine-2-thione has a molecular weight of 238.40 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4,6,6-trimethyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 3034304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).